2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C28H24F3NO3 — CID 10288817

IUPAC2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C28H24F3NO3/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-12-23(13-11-22)18-32(26(33)27(34)35)19-24-14-16-25(17-15-24)28(29,30)31/h4-7,10-17H,2-3,18-19H2,1H3,(H,34,35)
InChIKeyKKPGZSSTCVRAIV-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.67
Rot. Bonds6

About 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 10288817) has the molecular formula C28H24F3NO3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID10288817
Molecular FormulaC28H24F3NO3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C28H24F3NO3/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-12-23(13-11-22)18-32(26(33)27(34)35)19-24-14-16-25(17-15-24)28(29,30)31/h4-7,10-17H,2-3,18-19H2,1H3,(H,34,35)
InChIKeyKKPGZSSTCVRAIV-UHFFFAOYSA-N
XLogP5.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(4-Hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10129523
Oxamic Acid/Ester, 32
CID 16112032
2-ethyl-4-hydroxy-1-[(4-phenylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 145985006
2-[[4-(11-Fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67140738
2-[4-[2-(4-hexylphenyl)ethynyl]-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]-2-oxoacetic acid
CID 67140740
2-[[4-(5-Cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10195704
2-[[4-(11-Methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[(4-Dodec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16040813
2-[(4-Dodec-1-ynylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041181
2-[(4-Dec-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 16041353
2-[(4-Dec-1-ynylphenyl)methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 16041354
2-[(4-Dodecylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041356

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 10288817) is 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CCCc1ccc(C#Cc2ccc(CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is KKPGZSSTCVRAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-12-23(13-11-22)18-32(26(33)27(34)35)19-24-14-16-25(17-15-24)28(29,30)31/h4-7,10-17H,2-3,18-19H2,1H3,(H,34,35).
What are the key properties of 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 479.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 10288817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).